quinolin-8-yl 2,3-dimethyl-5-nitrobenzenesulfonate

C17H14N2O5S — CID 26526896

IUPACquinolin-8-yl 2,3-dimethyl-5-nitrobenzenesulfonate
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)Oc2cccc3cccnc23)c1C
InChIInChI=1S/C17H14N2O5S/c1-11-9-14(19(20)21)10-16(12(11)2)25(22,23)24-15-7-3-5-13-6-4-8-18-17(13)15/h3-10H,1-2H3
InChIKeyUALGZKSSBODONF-UHFFFAOYSA-N
MW358.38 g/mol
LogP3.53
Rot. Bonds4

About quinolin-8-yl 2,3-dimethyl-5-nitrobenzenesulfonate

quinolin-8-yl 2,3-dimethyl-5-nitrobenzenesulfonate (PubChem CID 26526896) has the molecular formula C17H14N2O5S and a molecular weight of 358.38 g/mol. Its IUPAC name is quinolin-8-yl 2,3-dimethyl-5-nitrobenzenesulfonate.

Molecular Properties

Compound Namequinolin-8-yl 2,3-dimethyl-5-nitrobenzenesulfonate
PubChem CID26526896
Molecular FormulaC17H14N2O5S
Molecular Weight358.38 g/mol
Exact Mass358.06
IUPAC Namequinolin-8-yl 2,3-dimethyl-5-nitrobenzenesulfonate
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)Oc2cccc3cccnc23)c1C
InChIInChI=1S/C17H14N2O5S/c1-11-9-14(19(20)21)10-16(12(11)2)25(22,23)24-15-7-3-5-13-6-4-8-18-17(13)15/h3-10H,1-2H3
InChIKeyUALGZKSSBODONF-UHFFFAOYSA-N
XLogP3.53
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

quinolin-8-yl 2-methyl-4-nitrobenzenesulfonate
CID 37476858
(2-methylquinolin-8-yl) 2,3-dimethyl-5-nitrobenzenesulfonate
CID 26528996
(2-chloro-4-nitrophenyl) 8-methylquinoline-5-sulfonate
CID 52565310
quinolin-8-yl 4-iodobenzenesulfonate
CID 2295266
quinolin-8-yl 5-methylthiophene-2-sulfonate
CID 39791990
3-nitro-5-quinolin-8-yloxyaniline
CID 80874690
(2-methylquinolin-8-yl) 8-methylquinoline-5-sulfonate
CID 52565528
quinolin-8-yl 5-bromo-2-ethoxybenzenesulfonate
CID 26945835
(2-methoxyphenyl) quinoline-8-sulfonate
CID 15944591
8-(2,4-dinitrophenoxy)quinoline
CID 1422298
N-(2-methyl-5-nitrophenyl)quinoline-8-sulfonamide
CID 4307070
quinolin-8-yl 2,6-difluorobenzenesulfonate
CID 30325132

Frequently Asked Questions

What is the IUPAC name of quinolin-8-yl 2,3-dimethyl-5-nitrobenzenesulfonate?
The IUPAC name of quinolin-8-yl 2,3-dimethyl-5-nitrobenzenesulfonate (CID 26526896) is quinolin-8-yl 2,3-dimethyl-5-nitrobenzenesulfonate.
What is the SMILES notation for quinolin-8-yl 2,3-dimethyl-5-nitrobenzenesulfonate?
The canonical SMILES for quinolin-8-yl 2,3-dimethyl-5-nitrobenzenesulfonate is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)Oc2cccc3cccnc23)c1C.
What is the InChIKey of quinolin-8-yl 2,3-dimethyl-5-nitrobenzenesulfonate?
The InChIKey is UALGZKSSBODONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5S/c1-11-9-14(19(20)21)10-16(12(11)2)25(22,23)24-15-7-3-5-13-6-4-8-18-17(13)15/h3-10H,1-2H3.
What are the key properties of quinolin-8-yl 2,3-dimethyl-5-nitrobenzenesulfonate?
quinolin-8-yl 2,3-dimethyl-5-nitrobenzenesulfonate has a molecular weight of 358.38 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-8-yl 2,3-dimethyl-5-nitrobenzenesulfonate is sourced from PubChem (CID 26526896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).